The General Utility Lattice Program (<scp>GULP</scp>)

TLDR

The background theory is described and a concise review of previous applications demonstrates the program’s broad range of use. The General Utility Lattice Program (GULP) has been extended to simulate polymers and surfaces, adding many new features, and its current status is fully documented. Examples illustrate the new compatibilities, including Born effective charge calculations, pressure‑dependent mechanical properties, frequency‑dependent dielectric data, calcite surface reconstructions, and a linear‑scaling algorithm for bond‑order potentials. Keywords: Born effective charges, linear‑scaling algorithm, bond‑order potentials, surfaces, lattice dynamics, forcefields; acknowledgements thank collaborators and funding from the Royal Society, EPSRC, and ARC.

Abstract

Abstract The General Utility Lattice Program (GULP) has been extended to include the ability to simulate polymers and surfaces, as well as adding many other new features, and the current status of the program is fully documented. Both the background theory is described, as well as providing a concise review of some of the previous applications in order to demonstrate the range of its use. Examples are presented of work performed using the new compatibilities of the software, including the calculation of Born effective charges, mechanical properties as a function of applied pressure, calculation of frequency-dependent dielectric data, surface reconstructions of calcite and the performance of a linear-scaling algorithm for bond-order potentials. Keywords: Born effective chargesLinear-scaling algorithmBond-order potentialsSurfacesLattice dynamicsForcefields Acknowledgements We would like to thank all our friends and collaborators who have contributed to both the work being reviewed here, and the field in general. In particular, we would like to thank Prof. Richard Catlow for his inspiration and guidance during the development of GULP. Special thanks must also go to Drs Sean Fleming and David Gay for their contributions to the surface functionality, Dr Scott Woodley for coding the AOM, and Dr Nilesh Raj who contributed to the parallelization of the program. Also we would like to thank Dr Kate Wright for suggestions regarding the manuscript. Funding from the Royal Society, EPSRC, and ARC is also gratefully acknowledged.